ContaminantDB: Showing structure for CHEM008004: Metobromuron

18290
  -OEChem-10091909203D

25 25  0     0  0  0  0  0  0999 V2000
    5.3293   -0.1051    0.1528 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    1.1196   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151   -1.8756    0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.3280   -0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747   -0.2300   -0.1819 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881    0.2272   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.3693   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681   -1.0119    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683   -0.6864   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    1.2699   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -1.1114    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.0296    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -1.0924   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687    1.7692    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    1.2615   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025    2.3401   -0.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288   -1.9397    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    2.1685   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -2.0849    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -0.9460   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151   -0.8241    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -2.1432   -0.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    2.8434    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052    1.6047    1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3832    1.4294    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18290

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
14
22
12
2
18
15
4
9
20
16
11
3
19
7
17
5
10
8
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 -0.15
11 -0.15
12 0.11
13 0.3
14 0.28
15 0.37
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.32
3 -0.57
4 -0.55
5 -0.32
6 0.12
7 -0.15
8 -0.15
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 acceptor
1 4 donor
6 6 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0000477200000001

> <PUBCHEM_MMFF94_ENERGY>
40.0689

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410289250352935917
11401426 45 18410851079989455162
11471102 20 18335134319627965134
12162725 195 18411419531331888965
12251169 10 18409166640380297694
12500047 106 18272645744873790298
12932764 1 17203320139581388775
13380535 76 18409448102488307430
13675066 3 18131630106231398178
14144814 61 18408602556687281577
14252887 29 18202571666076721694
14325111 11 18410011035493474477
15196674 1 18410011014076692694
15442244 35 18266458711266004706
17802600 8 18410849992898804469
17834072 33 18340486763601359204
18186145 218 18337674113783116445
18522853 276 18413670227423440185
200 152 18201715175876391527
20645477 70 18341049623587918294
20671657 1 18116160050422066492
21267235 1 18409456911476605614
23402539 116 18272644680222918287
23402655 69 18411411791843071901
23557571 272 17346600781236205097
3545911 37 18411699864074256117
4214541 1 18410573989472896173
5104073 3 18409165515367885840
6430166 295 18409729534620534868
8809292 202 18041844029435739986
9709674 26 18412269449277857454

> <PUBCHEM_SHAPE_MULTIPOLES>
272.36
9.3
1.67
0.69
1.77
0.16
0.05
0.34
0.63
-1.05
0.14
-0.09
0.11
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.625

> <PUBCHEM_SHAPE_VOLUME>
166.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008004: Metobromuron

Structure for CHEM008004: Metobromuron